ContaminantDB: Showing structure for CHEM014607: Ethanol, 2,2-dibromo-2-nitro-

93395
  -OEChem-10101916023D

11 10  0     0  0  0  0  0  0999 V2000
    0.3842   -1.2484   -1.6338 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -1.2490    1.6316 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.4735    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    1.5259    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1297   -0.5419    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    0.2985    0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2131   -0.2061   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    0.9475   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    1.5806   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    1.5856    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.2556    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
93395

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
8
5
2
4
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
11 0.4
2 -0.23
3 -0.68
4 -0.52
5 -0.52
6 0.8
7 0.7
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 anion
1 5 acceptor
3 1 2 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00016CD300000001

> <PUBCHEM_MMFF94_ENERGY>
15.1598

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.924

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17987514986331667820
24536 1 17843111511740687361
29004967 10 17775019989050652930
5084963 1 18335701671580291624
5943 1 11445957083729705702
68250623 7 18338235955746102330

> <PUBCHEM_SHAPE_MULTIPOLES>
153.93
2.25
1.53
1.53
0.03
0
0.02
0
0.72
0.32
-1.06
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
261.71

> <PUBCHEM_SHAPE_VOLUME>
106.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014607: Ethanol, 2,2-dibromo-2-nitro-

Structure for CHEM014607: Ethanol, 2,2-dibromo-2-nitro-